schrodinger.application.matsci.gutils module¶

Module for gui utility classes and functions

schrodinger.application.matsci.gutils.validate_child_widgets(child_widgets)¶

Runs each widget’s validators while respecting the validation_order across all other widgets.

Rather than running validators one widget at a time, ensures that the validator with smallest validation_order across widgets is run first, and so on.

Validation methods that call this function and return its value should be decorated with @validation.multi_validator()

Parameters: child_widgets (list) – The widgets to run validations for
Return type: validation.ValidationResults
Returns: The results of validations, or the results up to and including the first failed validation.

schrodinger.application.matsci.gutils.format_tooltip(tip, min_width=None)¶

Return a formatted tooltip.

Parameters

tip (str) – the tip text
min_width (int or None) – the minimum tip width, if None a default is used

Return type

str

Returns

the formatted tool tip

schrodinger.application.matsci.gutils.load_job_into_panel(entry_id, panel, load_func)¶

Load the entry’s job into the panel

Parameters

entry_id (int) – The entry to get source path from
panel (af2.App) – The panel to load the job into
load_func (callable) – The panel method to call to load the job

Return bool

Whether loading was successful

schrodinger.application.matsci.gutils.load_entries_for_panel(*entry_ids, panel=None, load_func=None, included_entry=False, selected_entries=False, load_job=False)¶

Parameters

entry_ids (tuple) – Entry ids to load into the panel
panel (af2.App) – The panel to populate
load_func (callable) – The panel method to call to load the entries
included_entry (bool) – Whether the group’s entries should be included for the panel
selected_entries (bool) – Whether the group’s entries should be selected for the panel
load_job (bool) – Whether the entry’s job should be loaded into the panel

Raises

RuntimeError – If neither included nor selected entries is being used

schrodinger.application.matsci.gutils.add_desmond_ms_logo(layout, **kwargs)¶

Add a Desmond D. E. Shaw logo on the left and a MatSci logo on the right

Parameters: layout (QBoxLayout) – The layout to add the logos to

schrodinger.application.matsci.gutils.sub_formula(formula)¶

Add tags around numbers. Can be used to prettify unit cell formula.

Parameters: formula (str) – Formula to add tags around numbers
Return type: str
Returns: Formula with tags added

schrodinger.application.matsci.gutils.color_text(value, color)¶

Return a string that colors the given value when placed in a widget (for widgets that support rich text).

Parameters

value – The value to color. Will be converted with standard f-string conversion for its type.
color (str) – The color. Can be either a simple color name like “red” or a hexadecimal RGB value like #007732.

Return type

str

Returns

The rich text with the indicated color

schrodinger.application.matsci.gutils.get_row_from_pt(maestro, entry_id)¶

Get row from the PT from entry_id

Parameters

entry_id (str) – Entry ID
maestro (maestro) – Maestro instance

Return type

ProjectRow or None

Returns

Row or None, if not found

class schrodinger.application.matsci.gutils.WheelEventFilterer¶

Bases: PyQt6.QtCore.QObject

An event filter that turns off wheel events for the affected widget

eventFilter(unused, event)¶

Filter out mouse wheel events

Parameters

unused (unused) – unused
event (QEvent) – The event object for the current event

Return type

bool

Returns

True if the event should be ignored (a Mouse Wheel event) or False if it should be passed to the widget

schrodinger.application.matsci.gutils.turn_off_unwanted_wheel_events(widget, combobox=True, spinbox=True, others=None)¶

Turns off the mouse wheel event for any of the specified widget types that are a child of widget

Note: The mouse wheel will still scroll an open pop-up options list for a combobox if the list opens too large for the screen. Only mouse wheel events when the combobox is closed are ignored.

Parameters

widget (QtWidgets.QWidget) – The widget to search for child widgets
combobox (bool) – True if comboboxes should be affected
spinbox (bool) – True if spinboxes (int and double) should be affected
others (list) – A list of other widget classes that should be affected

schrodinger.application.matsci.gutils.run_parent_method(obj, method, *args)¶

Try to call a function of a parent widget. If not found, parent of the parent will be used and so on, until there are no more parents. *args will be passed to the found function (if any).

Parameters

obj (QWidget) – QWidget to use
method (str) – Method name to be called

schrodinger.application.matsci.gutils.locate_file_from_link(row, linkprop='s_j_Jaguar_output_file', fix_link=True, parent=None, ext='.out', idtag='locate_file', caption='Locate File', source_subdir=None)¶

Locate the the requested file from the given project row property. If it isn’t at the linked location, check the source directory for this row. If it still can’t be found, a file dialog will be posted for the user to locate it.

Parameters

row (schrodinger.structure.Structure or schrodinger.project.ProjectRow) – The project row or structure with the info
linkprop (str) – The property that gives the file link
fix_link (bool) – If True, the linkprop will be fixed with any new file location found
parent (QWidget) – Any file dialog will be centered over this widget. If not given, no file dialog will be posted.
ext (str) – The extension (including ‘.’) of the file. Used only by the file dialog.
idtag (str) – The id for the file dialog
caption (str) – The caption for the file dialog
source_subdir (str) – If given and the source directory property is used to locate the file, look in this subdirectory of the source directory. If source_subdir is simply True, then if file doesn’t exists in the current directory, the subdir name is taken from the final directory in the path obtained from linkprop. For instance, if source_subdir=True and the path obtained from linkprop is /a/b/c/d, d will be the file name and c will be the source_subdir. If the source path is used and found to be /e/f/g, the file looked for will be /e/f/g/c/d.

Return type

str or None

Returns

The path to the file if found, otherwise None

schrodinger.application.matsci.gutils.fill_table_with_data_frame(table, data_frame)¶

Fill the passed QTableWidget with data from the passed pandas data frame

Parameters

table (QTableWidget) – The table to fill
data_frame (pandas.DataFrame) – The data frame to read values from

schrodinger.application.matsci.gutils.disable_table_sort(table)¶

CM to disable sorting on a table.

Parameters: table (QTableWidget) – the table

schrodinger.application.matsci.gutils.shrink_panel(panel)¶

Shrinks the panel when removing widgets so that blank space is removed. Doesn’t not work on Mac.

Parameters: panel (af2.BasePanel) – The panel to shrink

schrodinger.application.matsci.gutils.remove_spacers(layout, orientation=None)¶

Remove all spacer items from the given layout and any layout it contains

Parameters

layout (QtWidgets.QLayout) –
orientation (str or Qt.Orientation) – The orientation of the spacer to remove. Should be either swidgets.VERTICAL or swidgets.HORIZONTAL, or a Qt.Orientation enum

schrodinger.application.matsci.gutils.expected_text_width(widget, text=None, chars=None)¶

Get the expected width of some text given the widget’s font settings

Parameters

widget (QWidget) – The widget the text will display on
text (str) – The exact text to display
chars (int) – The number of characters that will be displayed. An average width for this many characters will be return.

Return type

int

Returns

The expected width of the given text when displayed on widget

schrodinger.application.matsci.gutils.add_maestro_banner(text, text2='', action='', command='', action2='', command2='', action_in_new_line=False)¶

Add a temporary Maestro banner at the top of the Workspace. Supports adding clickable hyperlinks with actions

Parameters: text (str) – The banner text

See Prototype::addPythonBanner() in mmshare/maestro/src/main/prototype.h for other arguments

schrodinger.application.matsci.gutils.get_matplotlib_toolbar_message(event)¶

Get the toolbar message based on the mouse event

Parameters: event (matplotlib.backend_bases.MouseEvent) – Contains information about the location of the cursor and above which matplotlib.axes.Axes object the cursor was at the time of the event, if any.
Return str: The toolbar message

schrodinger.application.matsci.gutils.subscript_chemical_formula(formula)¶

Subscript all numbers in a string. Used to make chemical formulas look prettier.

Parameters: formula (str) – The chemical formula you want to format, e.g., ‘H2O’
Return str: The subscripted chemical formula, e.g., ‘H2O’

schrodinger.application.matsci.gutils.subscript_cg_formula(formula)¶

Subscript numbers in a string that follow closing parentheses. Used to make chemical formulas for coarse-grain structures look prettier.

Parameters: formula (str) – The chemical formula you want to format, e.g., ‘(W)80(BENZ)20)’
Return str: The subscripted chemical formula, e.g., ‘(W)80(BENZ)20)’

schrodinger.application.matsci.gutils.error(widget, msg)¶

Display an error dialog with a message

Parameters

widget (QWidget) – Widget
msg (str) – The message to display in the error dialog

schrodinger.application.matsci.gutils.info(widget, msg)¶

Display an information dialog with a message

Parameters

widget (QWidget) – Widget
msg (str) – The message to display in the information dialog

schrodinger.application.matsci.gutils.set_min_dimensions(panel, width=800, height=700)¶

Set the minimum dimensions of the panel.

Parameters

panel (af2.App) – the panel for which the minimum dimensions will be set
width (int) – the minimum width
height (int) – the minimum height

schrodinger.application.matsci.gutils.ignore_maestro_callbacks(attribute=None)¶

A decorator which accepts class attribute which is has ignoreMaestroCallbacks context manager

Parameters: attribute (str) – attribute which has ignoreMaestroCallbacks context manager

schrodinger.application.matsci.gutils.safe_data_export(fname, parent=None, text=None, data_frame=None, **kwargs)¶

Call this method instead of numpy.savetxt or pandas.DataFrame.to_csv for exporting the data to a text file. Raises the error dialog if fails to write the data. Either text or data_frame should be passed and not both. Additional kwargs get passed to numpy.savetxt or pandas.DataFrame.to_csv methods.

Parameters

fname (str) – File name with complete path
parent (QWidget) – Parent widget to raise the error dialog from
text (numpy.ndarray) – Data to be saved in the text file format.
data_frame (pandas.DataFrame) – DataFrame to be exported in CSV format.